1-benzyl 3-methyl 5-hydroxypiperidine-1,3-dicarboxylate

• ChemBase ID: 288263
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: O=C(N1CC(C(=O)OC)CC(O)C1)OCc1ccccc1
• Canonical SMILES: COC(=O)C1CC(O)CN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H19NO5/c1-20-14(18)12-7-13(17)9-16(8-12)15(19)21-10-11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3
• InChIKey: LOGZOMIRLZGSSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-methyl 5-hydroxypiperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-benzyl 3-methyl 5-hydroxypiperidine-1,3-dicarboxylate
• Synonyms: 1-Benzyl 3-methyl 5-hydroxypiperidine-1,3-dicarboxylate

Database IDs

• CAS Number: 1095010-45-9
• MDL Number: MFCD11656768
• PubChem SID: 180673794
• PubChem CID: 49759516

CALCULATED PROPERTIES

• Acid pKa: 14.832613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0608366
• LogD (pH = 7.4): 1.0608366
• Log P: 1.0608366
• Molar Refractivity: 74.854 cm^3
• Polarizability: 29.512598 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%